ethyl 4-(2-amino-6-chloropurin-9-yl)butanoate

C11H14ClN5O2 — CID 10850577

IUPACethyl 4-(2-amino-6-chloropurin-9-yl)butanoate
SMILESCCOC(=O)CCCn1cnc2c(Cl)nc(N)nc21
InChIInChI=1S/C11H14ClN5O2/c1-2-19-7(18)4-3-5-17-6-14-8-9(12)15-11(13)16-10(8)17/h6H,2-5H2,1H3,(H2,13,15,16)
InChIKeyXYAOESROFZQESA-UHFFFAOYSA-N
MW283.72 g/mol
LogP1.41
Rot. Bonds5

About ethyl 4-(2-amino-6-chloropurin-9-yl)butanoate

ethyl 4-(2-amino-6-chloropurin-9-yl)butanoate (PubChem CID 10850577) has the molecular formula C11H14ClN5O2 and a molecular weight of 283.72 g/mol. Its IUPAC name is ethyl 4-(2-amino-6-chloropurin-9-yl)butanoate.

Molecular Properties

Compound Nameethyl 4-(2-amino-6-chloropurin-9-yl)butanoate
PubChem CID10850577
Molecular FormulaC11H14ClN5O2
Molecular Weight283.72 g/mol
Exact Mass283.08
IUPAC Nameethyl 4-(2-amino-6-chloropurin-9-yl)butanoate
SMILESCCOC(=O)CCCn1cnc2c(Cl)nc(N)nc21
InChIInChI=1S/C11H14ClN5O2/c1-2-19-7(18)4-3-5-17-6-14-8-9(12)15-11(13)16-10(8)17/h6H,2-5H2,1H3,(H2,13,15,16)
InChIKeyXYAOESROFZQESA-UHFFFAOYSA-N
XLogP1.41
TPSA95.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.72
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2-amino-6-chloropurin-9-yl)butanoate?
The IUPAC name of ethyl 4-(2-amino-6-chloropurin-9-yl)butanoate (CID 10850577) is ethyl 4-(2-amino-6-chloropurin-9-yl)butanoate.
What is the SMILES notation for ethyl 4-(2-amino-6-chloropurin-9-yl)butanoate?
The canonical SMILES for ethyl 4-(2-amino-6-chloropurin-9-yl)butanoate is CCOC(=O)CCCn1cnc2c(Cl)nc(N)nc21.
What is the InChIKey of ethyl 4-(2-amino-6-chloropurin-9-yl)butanoate?
The InChIKey is XYAOESROFZQESA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClN5O2/c1-2-19-7(18)4-3-5-17-6-14-8-9(12)15-11(13)16-10(8)17/h6H,2-5H2,1H3,(H2,13,15,16).
What are the key properties of ethyl 4-(2-amino-6-chloropurin-9-yl)butanoate?
ethyl 4-(2-amino-6-chloropurin-9-yl)butanoate has a molecular weight of 283.72 g/mol, XLogP of 1.41, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2-amino-6-chloropurin-9-yl)butanoate is sourced from PubChem (CID 10850577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).